PRD_900027

thiodigalactoside

Created: 2020-05-08
Last modified:  2020-07-29

PRD_900027 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4OAA.

Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count10
Bond Count46
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Namethiodigalactoside
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxida nyl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol
FormulaC12 H22 O10 S
Molecular Weight358.362
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1(C(O)C(O)C(O)C(O1)CO)SC2OC(C(C(C2O)O)O)CO
SMILESCACTVS3.385OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7C(C1C(C(C(C(O1)SC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O
InChIInChI1.03 InChI=1S/C12H22O10S/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9 -,10-,11+,12+/m1/s1
InChIKeyInChI1.03 SYKYBMOFPMXDRQ-ZFDCCPEWSA-N

Drug Info: DrugBank

DrugBank IDDB04396 
NameThiodigalactoside
Groups experimental
DescriptionThiodigalactoside is a solid. This compound belongs to the dihexoses. These are disaccharides containing two hexose carbohydrates. This medication is known to target galectin-1, heat-labile enterotoxin b chain, neurocan core protein, and lactose permease.
SynonymsThiodigalactoside
Categories
  • Carbohydrates
  • Galactosides
  • Glycosides
  • Sulfur Compounds
  • Thioglycosides
CAS number51555-87-4

Drug Targets

NameTarget SequencePharmacological ActionActions
Heat-labile enterotoxin B chainMNKVKCYVLFTALLSSLYAHGAPQTITELCSEYRNTQIYTINDKILSYTE...unknown
Lactose permeaseMYYLKNTNFWMFGLFFFFYFFIMGAYFPFFPIWLHDINHISKSDTGIIFA...unknown
Neurocan core proteinMGAPFVWALGLLMLQMLLFVAGEQGTQDITDASERGLHMQKLGSGSVQAA...unknown
Galectin-1MACGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRF...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 119138
ChEMBL CHEMBL52011